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Makefile
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the file containing compilation date is cpver.h, not version.h
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2006-05-09 07:42:47 +00:00 |
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adjef.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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atoms_type.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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berryion.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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bessel.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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bforceion.f90
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Just added some comments
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2005-10-25 21:41:44 +00:00 |
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brillouin.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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cg.f90
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etresh substituted by conv_thr
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2006-05-05 14:01:22 +00:00 |
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cg_sub.f90
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etresh substituted by conv_thr
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2006-05-05 14:01:22 +00:00 |
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cglib.f90
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Reduce some communication.
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2006-04-21 00:48:57 +00:00 |
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chargedensity.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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chargemix.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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chi2.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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compute_fes_grads.f90
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Added a specific card to set the collective variables used in meta-dynamics.
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2006-05-01 01:07:57 +00:00 |
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compute_scf.f90
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- error added when dual /= 4 is specified in FPMD
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2006-05-08 11:16:41 +00:00 |
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cp_emass.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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cp_fpmd.f90
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- error added when dual /= 4 is specified in FPMD
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2006-05-08 11:16:41 +00:00 |
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cp_restart.f90
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- conforming other subroutines to new charge density files
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2006-05-03 23:24:31 +00:00 |
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cp_version.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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cplib.f90
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- error added when dual /= 4 is specified in FPMD
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2006-05-08 11:16:41 +00:00 |
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cplib_meta.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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cpr.f90
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etresh substituted by conv_thr
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2006-05-05 14:01:22 +00:00 |
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cpr_mod.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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cprstart.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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cprsub.f90
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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +00:00 |
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dealloc.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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dforceb.f90
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Just added some comments
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2005-10-25 21:41:44 +00:00 |
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diis.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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efermi.f90
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variable entrospin is correctely assigned
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2006-03-08 16:50:57 +00:00 |
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efield.f90
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- static array substituted with dynamic array, to reduce
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2006-03-23 18:00:12 +00:00 |
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eigs0.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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electrons.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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emptystates.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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ensemble_dft.f90
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- static array substituted with dynamic array, to reduce
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2006-03-23 18:00:12 +00:00 |
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entropy.f90
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"enthropy" => "entropy" !
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2005-10-19 13:57:54 +00:00 |
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environment.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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exch_corr.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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fft.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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fftdrv.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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fnl.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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forceconv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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forces.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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fpmdpp.f90
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- conforming other subroutines to new charge density files
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2006-05-03 23:24:31 +00:00 |
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fromscra.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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geninv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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greenf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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gsmesh.f90
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- important bug fix, core correction in CP was not properly set,
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2006-04-02 21:29:28 +00:00 |
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gtable.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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guess.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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indices.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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init.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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init_run.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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inner_loop.f90
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etresh substituted by conv_thr
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2006-05-05 14:01:22 +00:00 |
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input.f90
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etresh substituted by conv_thr
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2006-05-05 14:01:22 +00:00 |
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ions.f90
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- removed old mpi wrappers reduce.f90, that was used in CP
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2006-03-27 17:01:30 +00:00 |
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ions_positions.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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ksstates.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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macdep.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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main.f90
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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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main_loops.f90
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Cleanup of NEB code. Climbing image implemented also for the string method.
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2006-04-21 03:44:20 +00:00 |
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mainvar.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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metaxc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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modules.f90
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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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move_electrons.f90
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Added support for stress calculation in CPV with conjugate gradient
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2006-04-20 13:43:18 +00:00 |
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nl.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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nl_base.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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nlcc.f90
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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +00:00 |
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optical.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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ortho.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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ortho_base.f90
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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +00:00 |
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para.f90
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- conforming other subroutines to new charge density files
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2006-05-03 23:24:31 +00:00 |
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path_routines.f90
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Cleanup of NEB code. Climbing image implemented also for the string method.
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2006-04-21 03:44:20 +00:00 |
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periodic.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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phasefactor.f90
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First batch of alpha compilation problems
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2005-11-21 17:30:07 +00:00 |
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polarization.f90
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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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potentials.f90
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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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print_out.f90
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- CP: cleanup of dipole printout
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2006-05-02 16:52:37 +00:00 |
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problem_size.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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pseudo_base.f90
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- bug fix: stress with nlcc
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2006-04-28 15:56:19 +00:00 |
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pseudopot.f90
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Incorrect limit for x -> 0 in the calculation of derivatives of spherical
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2006-05-05 12:23:15 +00:00 |
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pseudotab_base.f90
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Some buf fix for the implementation of NEB in the CP code.
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2005-08-24 13:17:28 +00:00 |
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qmatrixd.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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qqberry.f90
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- write to out.N disabled (can be re-enabled by changing environment.f90)
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2006-04-27 13:53:56 +00:00 |
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read_pseudo.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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redis.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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restart.f90
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- lambdas are synchronized every isave steps.
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2006-04-14 10:55:31 +00:00 |
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restart_sub.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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runcg.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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runcg_ion.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +00:00 |
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runcp.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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rundiis.f90
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- Bug fix, computation of empty states with FPMD
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2006-05-09 11:28:40 +00:00 |
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runsd.f90
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- FPMD/CP ortho subroutines merged as much as possible.
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2006-01-10 14:04:13 +00:00 |
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smcp.f90
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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +00:00 |
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smd.f90
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- bug fix, SM dynamics was crashing under some combination of input
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2006-03-30 19:43:51 +00:00 |
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smd_modules.f90
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- bug fix, SM dynamics was crashing under some combination of input
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2006-03-30 19:43:51 +00:00 |
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smlam.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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spharmonic.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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spline.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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stop_run.f90
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Cleanup of NEB code. Climbing image implemented also for the string method.
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2006-04-21 03:44:20 +00:00 |
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stress.f90
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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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turbo.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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util.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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vanderwaals.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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wannier.f90
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*** empty log message ***
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2006-01-29 16:43:06 +00:00 |
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wannier_base.f90
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Wannier functions were not printed when requested. Cleanup of wannier related
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2006-03-28 04:02:36 +00:00 |
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wave.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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wave_types.f90
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- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
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2005-08-22 14:14:13 +00:00 |
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waveinit.f90
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- more CP/FPMD merging
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2005-09-15 16:51:35 +00:00 |
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wf.f90
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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +00:00 |
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wrapper.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
7f179aeefb